! Pwscf input file created with ciftopw.py ! Compound: RbNaTiO3 &control calculation = 'bands' prefix = 'RbNaTiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7847266077527468 celldm(2) = 1.0000000000000000 celldm(3) = 0.8901240829836555 celldm(4) = 0.0212292220875875 celldm(5) = 0.0212292220875875 celldm(6) = -0.5517002916813054 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.00920649 0.00920649 0.00017397 1.0 0.01841298 0.01841298 0.00034794 1.0 0.02761947 0.02761947 0.00052192 1.0 0.03682596 0.03682596 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